FMO DATABASE

FMODB ID: YY4J2

Calculation Name: 3I4H-X-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I4H

Chain ID: X

ChEMBL ID:

UniProt ID: Q8U1S4

Base Structure: X-ray

Registration Date: 2023-06-19

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	243
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3316788.77459
FMO2-HF: Nuclear repulsion	3219001.412588
FMO2-HF: Total energy	-97787.362002
FMO2-MP2: Total energy	-98076.246548

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(X:3:HIS)

Summations of interaction energy for fragment #1(X:3:HIS)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
1.67	3.377	-0.016	-0.673	-1.019	0.002

Interaction energy analysis for fragmet #1(X:3:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.007 / q_NPA : -0.019

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	X	5	HIS	0	0.016	0.003	3.825	0.028	1.517	-0.016	-0.647	-0.826	0.002
4	X	6	GLY	0	0.027	0.034	6.554	-0.243	-0.243	0.000	0.000	0.000	0.000
5	X	7	SER	0	-0.087	-0.025	9.870	-0.208	-0.208	0.000	0.000	0.000	0.000
6	X	8	ARG	1	0.865	0.896	12.111	-0.204	-0.204	0.000	0.000	0.000	0.000
7	X	9	PHE	0	-0.001	-0.004	13.284	-0.018	-0.018	0.000	0.000	0.000	0.000
8	X	10	LEU	0	-0.057	-0.035	18.372	0.039	0.039	0.000	0.000	0.000	0.000
9	X	11	ILE	0	0.006	0.014	19.490	-0.029	-0.029	0.000	0.000	0.000	0.000
10	X	12	ARG	1	0.816	0.892	23.510	0.060	0.060	0.000	0.000	0.000	0.000
11	X	13	LEU	0	0.004	0.010	26.354	-0.013	-0.013	0.000	0.000	0.000	0.000
12	X	14	VAL	0	0.013	-0.005	29.478	0.009	0.009	0.000	0.000	0.000	0.000
13	X	15	PRO	0	-0.013	0.006	33.050	-0.004	-0.004	0.000	0.000	0.000	0.000
14	X	16	GLU	-1	-0.773	-0.895	35.454	-0.057	-0.057	0.000	0.000	0.000	0.000
15	X	17	ASP	-1	-0.897	-0.937	37.441	-0.029	-0.029	0.000	0.000	0.000	0.000
16	X	18	LYS	1	0.863	0.901	38.196	0.045	0.045	0.000	0.000	0.000	0.000
17	X	19	ASP	-1	-0.959	-0.953	39.493	-0.025	-0.025	0.000	0.000	0.000	0.000
18	X	20	ARG	1	1.019	1.007	42.005	0.009	0.009	0.000	0.000	0.000	0.000
19	X	21	ALA	0	-0.071	-0.010	41.150	0.000	0.000	0.000	0.000	0.000	0.000
20	X	22	PHE	0	0.001	-0.004	34.744	0.000	0.000	0.000	0.000	0.000	0.000
21	X	23	LYS	1	0.922	0.940	38.890	-0.010	-0.010	0.000	0.000	0.000	0.000
22	X	24	VAL	0	-0.022	-0.010	33.513	-0.003	-0.003	0.000	0.000	0.000	0.000
23	X	25	PRO	0	0.011	0.016	35.105	0.006	0.006	0.000	0.000	0.000	0.000
24	X	26	TYR	0	-0.007	-0.020	35.218	0.004	0.004	0.000	0.000	0.000	0.000
25	X	27	ASN	0	-0.077	-0.041	33.031	0.013	0.013	0.000	0.000	0.000	0.000
26	X	28	HIS	0	0.029	0.015	29.573	0.001	0.001	0.000	0.000	0.000	0.000
27	X	29	GLN	0	0.003	0.006	27.580	-0.007	-0.007	0.000	0.000	0.000	0.000
28	X	30	TYR	0	0.048	0.017	27.408	0.000	0.000	0.000	0.000	0.000	0.000
29	X	31	TYR	0	0.012	0.005	28.582	-0.006	-0.006	0.000	0.000	0.000	0.000
30	X	32	LEU	0	0.016	0.025	24.866	-0.012	-0.012	0.000	0.000	0.000	0.000
31	X	33	GLN	0	0.014	0.009	23.363	-0.007	-0.007	0.000	0.000	0.000	0.000
32	X	34	GLY	0	0.007	0.002	23.899	-0.005	-0.005	0.000	0.000	0.000	0.000
33	X	35	LEU	0	0.009	0.010	23.607	-0.013	-0.013	0.000	0.000	0.000	0.000
34	X	36	ILE	0	-0.005	0.016	19.237	-0.020	-0.020	0.000	0.000	0.000	0.000
35	X	37	TYR	0	-0.017	-0.041	20.355	-0.008	-0.008	0.000	0.000	0.000	0.000
36	X	38	ASN	0	-0.022	-0.026	21.318	-0.011	-0.011	0.000	0.000	0.000	0.000
37	X	39	ALA	0	0.019	0.025	20.433	-0.017	-0.017	0.000	0.000	0.000	0.000
38	X	40	ILE	0	0.039	0.010	15.691	-0.024	-0.024	0.000	0.000	0.000	0.000
39	X	41	LYS	1	0.870	0.936	18.026	-0.019	-0.019	0.000	0.000	0.000	0.000
40	X	42	SER	0	-0.011	0.010	20.568	-0.011	-0.011	0.000	0.000	0.000	0.000
41	X	43	SER	0	-0.031	-0.022	17.516	-0.015	-0.015	0.000	0.000	0.000	0.000
42	X	44	ASN	0	0.000	-0.023	12.701	0.013	0.013	0.000	0.000	0.000	0.000
43	X	45	PRO	0	0.081	0.033	16.919	0.039	0.039	0.000	0.000	0.000	0.000
44	X	46	LYS	1	0.956	0.998	13.404	0.189	0.189	0.000	0.000	0.000	0.000
45	X	47	LEU	0	0.020	0.017	11.091	0.077	0.077	0.000	0.000	0.000	0.000
46	X	48	ALA	0	0.010	-0.008	14.398	0.070	0.070	0.000	0.000	0.000	0.000
47	X	49	THR	0	-0.042	-0.029	17.449	0.040	0.040	0.000	0.000	0.000	0.000
48	X	50	TYR	0	0.020	0.007	10.600	0.028	0.028	0.000	0.000	0.000	0.000
49	X	51	LEU	0	-0.031	-0.023	12.685	0.074	0.074	0.000	0.000	0.000	0.000
50	X	52	HIS	0	-0.109	-0.061	16.095	0.033	0.033	0.000	0.000	0.000	0.000
51	X	53	GLU	-1	-0.870	-0.913	18.220	0.187	0.187	0.000	0.000	0.000	0.000
52	X	54	VAL	0	-0.023	0.003	13.186	0.026	0.026	0.000	0.000	0.000	0.000
53	X	55	LYS	1	0.878	0.933	16.549	-0.333	-0.333	0.000	0.000	0.000	0.000
54	X	56	GLY	0	0.090	0.041	16.381	0.061	0.061	0.000	0.000	0.000	0.000
55	X	57	PRO	0	-0.033	-0.033	14.194	-0.085	-0.085	0.000	0.000	0.000	0.000
56	X	58	LYS	1	0.860	0.939	13.627	-0.295	-0.295	0.000	0.000	0.000	0.000
57	X	59	LEU	0	0.034	0.032	8.251	-0.085	-0.085	0.000	0.000	0.000	0.000
58	X	60	PHE	0	0.026	0.013	11.774	-0.076	-0.076	0.000	0.000	0.000	0.000
59	X	61	THR	0	-0.024	0.006	14.522	0.000	0.000	0.000	0.000	0.000	0.000
60	X	62	TYR	0	0.043	-0.020	18.117	-0.047	-0.047	0.000	0.000	0.000	0.000
61	X	63	SER	0	-0.068	-0.027	20.911	0.016	0.016	0.000	0.000	0.000	0.000
62	X	64	LEU	0	-0.025	-0.017	24.069	-0.009	-0.009	0.000	0.000	0.000	0.000
63	X	65	PHE	0	0.026	0.017	27.384	-0.005	-0.005	0.000	0.000	0.000	0.000
64	X	66	MET	0	-0.085	-0.039	27.353	0.005	0.005	0.000	0.000	0.000	0.000
65	X	67	ALA	0	0.022	0.013	31.100	-0.010	-0.010	0.000	0.000	0.000	0.000
66	X	68	GLU	-1	-0.942	-0.969	33.693	-0.002	-0.002	0.000	0.000	0.000	0.000
67	X	69	LYS	1	0.882	0.941	35.137	-0.015	-0.015	0.000	0.000	0.000	0.000
68	X	70	ARG	1	0.932	0.968	33.724	-0.060	-0.060	0.000	0.000	0.000	0.000
69	X	71	GLU	-1	-0.844	-0.918	39.263	0.022	0.022	0.000	0.000	0.000	0.000
70	X	72	HIS	0	0.040	0.035	38.175	-0.002	-0.002	0.000	0.000	0.000	0.000
71	X	73	PRO	0	0.057	0.041	43.292	0.000	0.000	0.000	0.000	0.000	0.000
72	X	74	LYS	1	0.945	0.960	45.685	-0.042	-0.042	0.000	0.000	0.000	0.000
73	X	75	GLY	0	0.008	0.010	46.335	-0.002	-0.002	0.000	0.000	0.000	0.000
74	X	76	LEU	0	0.053	0.033	44.486	-0.002	-0.002	0.000	0.000	0.000	0.000
75	X	77	PRO	0	-0.011	-0.012	41.004	0.004	0.004	0.000	0.000	0.000	0.000
76	X	78	TYR	0	-0.006	-0.007	39.356	0.004	0.004	0.000	0.000	0.000	0.000
77	X	79	PHE	0	-0.056	-0.011	34.104	0.001	0.001	0.000	0.000	0.000	0.000
78	X	80	LEU	0	0.028	0.011	39.811	-0.003	-0.003	0.000	0.000	0.000	0.000
79	X	81	GLY	0	-0.024	-0.021	37.188	0.005	0.005	0.000	0.000	0.000	0.000
80	X	82	TYR	0	0.010	-0.027	37.557	-0.006	-0.006	0.000	0.000	0.000	0.000
81	X	83	LYS	1	1.006	1.010	36.652	0.020	0.020	0.000	0.000	0.000	0.000
82	X	84	LYS	1	0.875	0.928	30.793	0.041	0.041	0.000	0.000	0.000	0.000
83	X	85	GLY	0	0.027	0.025	31.343	0.011	0.011	0.000	0.000	0.000	0.000
84	X	86	PHE	0	-0.051	-0.027	26.887	-0.009	-0.009	0.000	0.000	0.000	0.000
85	X	87	PHE	0	0.050	0.018	21.462	0.017	0.017	0.000	0.000	0.000	0.000
86	X	88	TYR	0	-0.009	-0.016	20.915	-0.020	-0.020	0.000	0.000	0.000	0.000
87	X	89	PHE	0	0.064	0.025	14.252	0.027	0.027	0.000	0.000	0.000	0.000
88	X	90	SER	0	-0.088	-0.070	14.467	-0.040	-0.040	0.000	0.000	0.000	0.000
89	X	91	THR	0	0.039	-0.008	10.596	0.002	0.002	0.000	0.000	0.000	0.000
90	X	92	CYS	0	0.012	0.017	7.787	-0.104	-0.104	0.000	0.000	0.000	0.000
91	X	93	VAL	0	0.086	0.049	6.418	-0.201	-0.201	0.000	0.000	0.000	0.000
92	X	94	PRO	0	0.002	-0.002	3.795	0.030	0.248	0.000	-0.026	-0.193	0.000
93	X	95	GLU	-1	-0.793	-0.889	7.033	-0.266	-0.266	0.000	0.000	0.000	0.000
94	X	96	ILE	0	-0.008	-0.018	9.113	0.116	0.116	0.000	0.000	0.000	0.000
95	X	97	ALA	0	-0.030	-0.019	10.378	0.076	0.076	0.000	0.000	0.000	0.000
96	X	98	GLU	-1	-0.926	-0.966	8.879	-1.202	-1.202	0.000	0.000	0.000	0.000
97	X	99	ALA	0	-0.015	0.008	12.602	0.058	0.058	0.000	0.000	0.000	0.000
98	X	100	LEU	0	-0.012	0.008	14.780	0.045	0.045	0.000	0.000	0.000	0.000
99	X	101	VAL	0	-0.033	-0.024	15.078	0.031	0.031	0.000	0.000	0.000	0.000
100	X	102	ASN	0	0.078	0.018	15.241	0.037	0.037	0.000	0.000	0.000	0.000
101	X	103	GLY	0	0.000	0.028	18.542	0.016	0.016	0.000	0.000	0.000	0.000
102	X	104	LEU	0	-0.071	-0.054	20.350	0.024	0.024	0.000	0.000	0.000	0.000
103	X	105	LEU	0	-0.051	-0.001	19.470	0.013	0.013	0.000	0.000	0.000	0.000
104	X	106	MET	0	-0.030	-0.012	21.175	-0.006	-0.006	0.000	0.000	0.000	0.000
105	X	107	ASN	0	-0.053	-0.036	23.987	0.013	0.013	0.000	0.000	0.000	0.000
106	X	108	PRO	0	0.075	0.053	25.608	0.003	0.003	0.000	0.000	0.000	0.000
107	X	109	GLU	-1	-0.849	-0.902	27.890	-0.070	-0.070	0.000	0.000	0.000	0.000
108	X	110	VAL	0	-0.045	-0.040	26.855	0.003	0.003	0.000	0.000	0.000	0.000
109	X	111	ARG	1	0.735	0.844	30.069	0.060	0.060	0.000	0.000	0.000	0.000
110	X	112	LEU	0	-0.013	0.000	28.331	0.005	0.005	0.000	0.000	0.000	0.000
111	X	113	TRP	0	-0.036	-0.026	30.888	0.005	0.005	0.000	0.000	0.000	0.000
112	X	114	ASP	-1	-0.825	-0.910	35.143	0.011	0.011	0.000	0.000	0.000	0.000
113	X	115	GLU	-1	-0.865	-0.931	35.524	-0.005	-0.005	0.000	0.000	0.000	0.000
114	X	116	ARG	1	0.851	0.932	34.819	0.020	0.020	0.000	0.000	0.000	0.000
115	X	117	PHE	0	0.011	-0.004	31.371	0.004	0.004	0.000	0.000	0.000	0.000
116	X	118	TYR	0	0.098	0.060	30.371	-0.008	-0.008	0.000	0.000	0.000	0.000
117	X	119	LEU	0	-0.037	-0.035	23.539	0.011	0.011	0.000	0.000	0.000	0.000
118	X	120	HIS	0	0.001	0.009	27.756	0.003	0.003	0.000	0.000	0.000	0.000
119	X	121	GLU	-1	-0.843	-0.919	25.390	-0.086	-0.086	0.000	0.000	0.000	0.000
120	X	122	ILE	0	0.072	0.038	18.968	0.020	0.020	0.000	0.000	0.000	0.000
121	X	123	LYS	1	0.900	0.958	21.591	0.004	0.004	0.000	0.000	0.000	0.000
122	X	124	VAL	0	0.098	0.049	15.530	0.029	0.029	0.000	0.000	0.000	0.000
123	X	125	LEU	0	-0.096	-0.045	17.364	0.016	0.016	0.000	0.000	0.000	0.000
124	X	126	ARG	1	0.987	0.981	16.841	0.056	0.056	0.000	0.000	0.000	0.000
125	X	127	GLH	0	-0.039	-0.039	11.846	0.013	0.013	0.000	0.000	0.000	0.000
126	X	128	PRO	0	-0.079	-0.035	16.144	-0.014	-0.014	0.000	0.000	0.000	0.000
127	X	129	LYS	1	0.989	0.980	15.757	-0.154	-0.154	0.000	0.000	0.000	0.000
128	X	130	LYS	1	0.949	0.998	16.920	-0.261	-0.261	0.000	0.000	0.000	0.000
129	X	131	PHE	0	-0.017	-0.035	15.121	-0.068	-0.068	0.000	0.000	0.000	0.000
130	X	132	ASN	0	0.026	0.016	20.448	-0.057	-0.057	0.000	0.000	0.000	0.000
131	X	133	GLY	0	0.044	0.018	22.799	-0.029	-0.029	0.000	0.000	0.000	0.000
132	X	134	SER	0	-0.137	-0.048	23.386	-0.037	-0.037	0.000	0.000	0.000	0.000
133	X	135	THR	0	0.048	-0.003	25.702	0.019	0.019	0.000	0.000	0.000	0.000
134	X	136	PHE	0	-0.035	-0.013	20.847	-0.004	-0.004	0.000	0.000	0.000	0.000
135	X	137	VAL	0	0.018	0.003	25.732	-0.016	-0.016	0.000	0.000	0.000	0.000
136	X	138	THR	0	-0.024	-0.005	25.346	0.006	0.006	0.000	0.000	0.000	0.000
137	X	139	LEU	0	-0.094	-0.075	22.212	-0.025	-0.025	0.000	0.000	0.000	0.000
138	X	140	SER	0	0.066	0.024	23.378	-0.015	-0.015	0.000	0.000	0.000	0.000
139	X	141	PRO	0	-0.084	-0.033	25.433	0.018	0.018	0.000	0.000	0.000	0.000
140	X	142	ILE	0	0.085	0.038	23.997	0.005	0.005	0.000	0.000	0.000	0.000
141	X	143	ALA	0	-0.014	-0.002	25.566	-0.022	-0.022	0.000	0.000	0.000	0.000
142	X	144	VAL	0	0.013	0.018	25.365	0.029	0.029	0.000	0.000	0.000	0.000
143	X	145	THR	0	-0.099	-0.074	27.248	-0.032	-0.032	0.000	0.000	0.000	0.000
144	X	146	VAL	0	0.055	0.033	28.042	0.021	0.021	0.000	0.000	0.000	0.000
145	X	147	VAL	0	0.020	0.015	29.463	-0.021	-0.021	0.000	0.000	0.000	0.000
146	X	148	ARG	1	0.923	0.943	28.129	-0.290	-0.290	0.000	0.000	0.000	0.000
147	X	149	LYS	1	0.918	0.951	30.368	-0.231	-0.231	0.000	0.000	0.000	0.000
148	X	150	GLY	0	-0.010	-0.004	33.552	-0.015	-0.015	0.000	0.000	0.000	0.000
149	X	151	LYS	1	0.889	0.947	34.624	-0.153	-0.153	0.000	0.000	0.000	0.000
150	X	152	SER	0	0.039	0.007	31.701	0.009	0.009	0.000	0.000	0.000	0.000
151	X	153	TYR	0	-0.039	-0.014	32.723	-0.016	-0.016	0.000	0.000	0.000	0.000
152	X	154	ASP	-1	-0.761	-0.883	32.160	0.203	0.203	0.000	0.000	0.000	0.000
153	X	155	VAL	0	0.012	0.018	30.534	-0.008	-0.008	0.000	0.000	0.000	0.000
154	X	156	PRO	0	-0.020	-0.010	31.682	0.009	0.009	0.000	0.000	0.000	0.000
155	X	157	PRO	0	0.046	0.017	31.358	0.009	0.009	0.000	0.000	0.000	0.000
156	X	158	MET	0	-0.013	0.000	32.752	0.002	0.002	0.000	0.000	0.000	0.000
157	X	159	GLU	-1	-0.914	-0.946	34.644	0.197	0.197	0.000	0.000	0.000	0.000
158	X	160	LYS	1	0.974	0.955	31.808	-0.251	-0.251	0.000	0.000	0.000	0.000
159	X	161	GLU	-1	-0.719	-0.852	30.270	0.281	0.281	0.000	0.000	0.000	0.000
160	X	162	PHE	0	-0.033	0.000	28.325	0.027	0.027	0.000	0.000	0.000	0.000
161	X	163	TYR	0	-0.043	-0.037	27.159	0.022	0.022	0.000	0.000	0.000	0.000
162	X	164	SER	0	0.037	0.023	25.780	0.022	0.022	0.000	0.000	0.000	0.000
163	X	165	ILE	0	0.025	0.012	24.767	0.030	0.030	0.000	0.000	0.000	0.000
164	X	166	ILE	0	-0.044	-0.025	22.103	0.036	0.036	0.000	0.000	0.000	0.000
165	X	167	LYS	1	0.841	0.936	21.010	-0.538	-0.538	0.000	0.000	0.000	0.000
166	X	168	ASP	-1	-0.875	-0.941	20.202	0.596	0.596	0.000	0.000	0.000	0.000
167	X	169	ASP	-1	-0.786	-0.871	18.646	0.695	0.695	0.000	0.000	0.000	0.000
168	X	170	LEU	0	-0.072	-0.027	16.503	0.085	0.085	0.000	0.000	0.000	0.000
169	X	171	GLN	0	0.020	-0.001	15.360	0.090	0.090	0.000	0.000	0.000	0.000
170	X	172	ASP	-1	-0.892	-0.939	15.072	0.890	0.890	0.000	0.000	0.000	0.000
171	X	173	LYS	1	0.678	0.811	12.721	-0.535	-0.535	0.000	0.000	0.000	0.000
172	X	174	TYR	0	0.009	0.002	10.974	0.231	0.231	0.000	0.000	0.000	0.000
173	X	175	VAL	0	-0.012	0.008	10.480	0.362	0.362	0.000	0.000	0.000	0.000
174	X	176	MET	0	-0.101	-0.057	9.907	0.206	0.206	0.000	0.000	0.000	0.000
175	X	177	ALA	0	-0.015	-0.033	6.615	0.377	0.377	0.000	0.000	0.000	0.000
176	X	178	TYR	0	-0.076	-0.047	6.100	0.855	0.855	0.000	0.000	0.000	0.000
177	X	179	GLY	0	0.005	0.013	6.764	-0.366	-0.366	0.000	0.000	0.000	0.000
178	X	180	ASP	-1	-0.852	-0.928	8.112	1.255	1.255	0.000	0.000	0.000	0.000
179	X	181	LYS	1	0.934	0.978	11.835	-1.086	-1.086	0.000	0.000	0.000	0.000
180	X	182	PRO	0	-0.027	-0.009	14.947	0.069	0.069	0.000	0.000	0.000	0.000
181	X	183	PRO	0	-0.018	-0.005	14.893	-0.147	-0.147	0.000	0.000	0.000	0.000
182	X	184	SER	0	0.034	-0.004	18.040	-0.027	-0.027	0.000	0.000	0.000	0.000
183	X	185	GLU	-1	-0.861	-0.915	21.422	0.643	0.643	0.000	0.000	0.000	0.000
184	X	186	PHE	0	-0.031	-0.022	21.111	0.037	0.037	0.000	0.000	0.000	0.000
185	X	187	GLU	-1	-0.914	-0.944	23.847	0.282	0.282	0.000	0.000	0.000	0.000
186	X	188	MET	0	-0.053	-0.022	25.155	0.012	0.012	0.000	0.000	0.000	0.000
187	X	189	GLU	-1	-0.694	-0.796	27.686	0.218	0.218	0.000	0.000	0.000	0.000
188	X	190	VAL	0	-0.034	-0.044	30.139	-0.005	-0.005	0.000	0.000	0.000	0.000
189	X	191	LEU	0	0.012	0.016	32.029	-0.013	-0.013	0.000	0.000	0.000	0.000
190	X	192	ILE	0	-0.034	-0.022	33.457	-0.016	-0.016	0.000	0.000	0.000	0.000
191	X	193	ALA	0	0.047	0.022	33.365	0.012	0.012	0.000	0.000	0.000	0.000
192	X	194	LYS	1	0.921	0.964	34.058	-0.136	-0.136	0.000	0.000	0.000	0.000
193	X	195	PRO	0	0.041	0.041	34.131	0.008	0.008	0.000	0.000	0.000	0.000
194	X	196	LYS	1	0.909	0.948	32.046	-0.151	-0.151	0.000	0.000	0.000	0.000
195	X	197	ARG	1	0.876	0.935	33.770	-0.102	-0.102	0.000	0.000	0.000	0.000
196	X	198	PHE	0	0.008	0.007	31.159	-0.009	-0.009	0.000	0.000	0.000	0.000
197	X	199	ARG	1	0.995	0.996	33.352	-0.106	-0.106	0.000	0.000	0.000	0.000
198	X	200	ILE	0	0.003	0.008	30.456	-0.005	-0.005	0.000	0.000	0.000	0.000
199	X	201	LYS	1	0.921	0.940	33.452	-0.147	-0.147	0.000	0.000	0.000	0.000
200	X	202	PRO	0	0.021	-0.004	37.440	0.000	0.000	0.000	0.000	0.000	0.000
201	X	203	GLY	0	0.050	0.035	40.641	0.000	0.000	0.000	0.000	0.000	0.000
202	X	204	ILE	0	0.004	0.025	38.442	0.000	0.000	0.000	0.000	0.000	0.000
203	X	205	TYR	0	0.137	0.030	35.589	-0.006	-0.006	0.000	0.000	0.000	0.000
204	X	206	GLN	0	-0.181	-0.036	28.847	0.005	0.005	0.000	0.000	0.000	0.000
205	X	207	THR	0	0.034	-0.020	33.232	-0.014	-0.014	0.000	0.000	0.000	0.000
206	X	208	ALA	0	-0.054	-0.001	28.797	0.015	0.015	0.000	0.000	0.000	0.000
207	X	209	TRP	0	0.070	0.007	29.497	-0.022	-0.022	0.000	0.000	0.000	0.000
208	X	210	HIS	0	-0.067	-0.032	29.281	0.012	0.012	0.000	0.000	0.000	0.000
209	X	211	LEU	0	0.039	0.016	27.682	-0.005	-0.005	0.000	0.000	0.000	0.000
210	X	212	VAL	0	-0.011	0.002	29.269	-0.001	-0.001	0.000	0.000	0.000	0.000
211	X	213	PHE	0	0.000	-0.002	23.516	-0.006	-0.006	0.000	0.000	0.000	0.000
212	X	214	ARG	1	0.871	0.945	27.563	-0.218	-0.218	0.000	0.000	0.000	0.000
213	X	215	ALA	0	-0.010	-0.004	23.530	0.005	0.005	0.000	0.000	0.000	0.000
214	X	216	TYR	0	0.021	0.005	24.914	-0.005	-0.005	0.000	0.000	0.000	0.000
215	X	217	GLY	0	0.020	0.005	23.190	0.014	0.014	0.000	0.000	0.000	0.000
216	X	218	ASN	0	-0.017	-0.035	17.029	0.105	0.105	0.000	0.000	0.000	0.000
217	X	219	ASP	-1	-0.771	-0.904	16.819	0.588	0.588	0.000	0.000	0.000	0.000
218	X	220	ASP	-1	-0.822	-0.909	11.076	1.851	1.851	0.000	0.000	0.000	0.000
219	X	221	LEU	0	-0.005	0.010	13.512	0.128	0.128	0.000	0.000	0.000	0.000
220	X	222	LEU	0	0.001	-0.009	15.886	-0.056	-0.056	0.000	0.000	0.000	0.000
221	X	223	LYS	1	0.784	0.909	9.435	-1.955	-1.955	0.000	0.000	0.000	0.000
222	X	224	VAL	0	0.053	0.022	11.298	-0.071	-0.071	0.000	0.000	0.000	0.000
223	X	225	GLY	0	0.057	0.027	13.601	-0.084	-0.084	0.000	0.000	0.000	0.000
224	X	226	TYR	0	-0.072	-0.049	15.580	-0.132	-0.132	0.000	0.000	0.000	0.000
225	X	227	GLU	-1	-0.833	-0.874	10.192	1.102	1.102	0.000	0.000	0.000	0.000
226	X	228	VAL	0	-0.003	0.006	11.277	-0.136	-0.136	0.000	0.000	0.000	0.000
227	X	229	GLY	0	-0.013	0.020	14.559	-0.047	-0.047	0.000	0.000	0.000	0.000
228	X	230	PHE	0	0.038	0.005	17.750	0.075	0.075	0.000	0.000	0.000	0.000
229	X	231	GLY	0	0.029	0.006	20.510	-0.050	-0.050	0.000	0.000	0.000	0.000
230	X	232	GLU	-1	-0.722	-0.839	20.401	0.356	0.356	0.000	0.000	0.000	0.000
231	X	233	LYS	1	0.837	0.890	21.702	-0.304	-0.304	0.000	0.000	0.000	0.000
232	X	234	ASN	0	0.038	0.044	17.772	0.011	0.011	0.000	0.000	0.000	0.000
233	X	235	SER	0	0.070	0.049	17.711	-0.023	-0.023	0.000	0.000	0.000	0.000
234	X	236	LEU	0	-0.098	-0.042	19.384	-0.041	-0.041	0.000	0.000	0.000	0.000
235	X	237	GLY	0	0.007	0.005	21.799	-0.021	-0.021	0.000	0.000	0.000	0.000
236	X	238	PHE	0	-0.085	-0.044	22.287	-0.021	-0.021	0.000	0.000	0.000	0.000
237	X	239	GLY	0	0.074	0.032	21.584	0.032	0.032	0.000	0.000	0.000	0.000
238	X	240	MET	0	-0.019	0.053	18.649	0.034	0.034	0.000	0.000	0.000	0.000
239	X	241	VAL	0	0.047	0.037	20.416	-0.039	-0.039	0.000	0.000	0.000	0.000
240	X	242	LYS	1	0.915	0.970	20.732	-0.135	-0.135	0.000	0.000	0.000	0.000
241	X	243	VAL	0	0.059	0.032	21.487	0.011	0.011	0.000	0.000	0.000	0.000
242	X	244	GLU	-1	-0.919	-0.932	24.114	0.134	0.134	0.000	0.000	0.000	0.000
243	X	245	GLY	0	-0.052	-0.050	27.951	-0.010	-0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(X:3:HIS)